(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H18F5N5O3S — CID 122514862

IUPAC(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N5O3S/c24-15-1-3-16(4-2-15)37(35,36)33-11-13-5-17(13)20(33)21(34)30-7-12-6-19(29-10-18(12)25)14-8-31-22(32-9-14)23(26,27)28/h1-4,6,8-10,13,17,20H,5,7,11H2,(H,30,34)/t13-,17-,20-/m1/s1
InChIKeyHTDJNRFPQSHUMM-YXKFXFPPSA-N
MW539.49 g/mol
LogP3.16
Rot. Bonds6

About (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 122514862) has the molecular formula C23H18F5N5O3S and a molecular weight of 539.49 g/mol. Its IUPAC name is (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID122514862
Molecular FormulaC23H18F5N5O3S
Molecular Weight539.49 g/mol
Exact Mass539.11
IUPAC Name(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F5N5O3S/c24-15-1-3-16(4-2-15)37(35,36)33-11-13-5-17(13)20(33)21(34)30-7-12-6-19(29-10-18(12)25)14-8-31-22(32-9-14)23(26,27)28/h1-4,6,8-10,13,17,20H,5,7,11H2,(H,30,34)/t13-,17-,20-/m1/s1
InChIKeyHTDJNRFPQSHUMM-YXKFXFPPSA-N
XLogP3.16
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 122514862) is (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is HTDJNRFPQSHUMM-YXKFXFPPSA-N. The full InChI is InChI=1S/C23H18F5N5O3S/c24-15-1-3-16(4-2-15)37(35,36)33-11-13-5-17(13)20(33)21(34)30-7-12-6-19(29-10-18(12)25)14-8-31-22(32-9-14)23(26,27)28/h1-4,6,8-10,13,17,20H,5,7,11H2,(H,30,34)/t13-,17-,20-/m1/s1.
What are the key properties of (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 539.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 122514862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).